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Sc6Co2Rh

Alexandria ALEX

Alex-ID: agm005645461 · 空间群: Immm (#71)

基础信息

化学式
Sc6Co2Rh
Alex-ID
agm005645461
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
339.10
ų
晶胞参数 a
7.6102
Å
晶胞参数 b
7.6102
Å
晶胞参数 c
7.6102
Å
α 角
108.40
°
β 角
110.99
°
γ 角
109.03
°

组成

元素组成(原子分数)
组成信息
化学式
Sc6Co2Rh
Sc
12.00 · 66.7%
Co
4.00 · 22.2%
Rh
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0040
eV/atom
形成能
-0.4174
eV/atom
校正后总能量
-126.6892
eV
原始总能量
-126.6892
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0034
eV
费米能级态密度
20.9327
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_730_spg71

分解产物

Sc6CoRh5 Sc5Co2Rh Sc3Co

计算时间

2023-07-09 09:04:29.296269

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005645461).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005645461
data_agm005645461
_cell_length_a     7.61024
_cell_length_b     7.61024
_cell_length_c     7.61024
_cell_angle_alpha  108.40310
_cell_angle_beta   110.99001
_cell_angle_gamma  109.03189
_cell_volume       339.10179
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sc1 Sc 0.55590 0.73546 0.82044 1.00000
  Sc2 Sc 0.44410 0.26454 0.17956 1.00000
  Sc3 Sc 0.08497 0.26454 0.82044 1.00000
  Sc4 Sc 0.91503 0.73546 0.17956 1.00000
  Sc5 Sc 0.80759 0.74526 0.55285 1.00000
  Sc6 Sc 0.19241 0.25474 0.44715 1.00000
  Sc7 Sc 0.19241 0.74526 0.93767 1.00000
  Sc8 Sc 0.80759 0.25474 0.06233 1.00000
  Sc9 Sc 0.69389 0.36794 0.67405 1.00000
  Sc10 Sc 0.30611 0.63206 0.32595 1.00000
  Sc11 Sc 0.30611 0.98016 0.67405 1.00000
  Sc12 Sc 0.69389 0.01984 0.32595 1.00000
  Co1 Co 0.50000 0.37848 0.87848 1.00000
  Co2 Co 0.50000 0.62152 0.12152 1.00000
  Co3 Co 0.65623 1.00000 0.65623 1.00000
  Co4 Co 0.34377 0.00000 0.34377 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
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